Electronic properties of NiO (110)/CH3NH3PbI3 (100) interface from the first-principles calculations

doi:10.1016/j.cplett.2018.07.047

CORC > 兰州理工大学 > 兰州理工大学 > 省部共建有色金属先进加工与再利用国家重点实验室

	Electronic properties of NiO (110)/CH3NH3PbI3 (100) interface from the first-principles calculations
	Si, Fengjuan 1,3; Tang, Fuling 1,2; Xue, Hongtao 2
刊名	CHEMICAL PHYSICS LETTERS
	2018-09
卷号	707 页码:133-139
关键词	First-principles calculations Electronic properties NiO (110)/MAPbI(3) (100) interface Interface states
ISSN号	0009-2614
DOI	10.1016/j.cplett.2018.07.047
英文摘要	The electronic properties of NiO (1 1 0)/MAPbI(3) (1 0 0) interface are investigated by the first-principles calculations. The NiO (1 1 0)/MAPbI(3) (1 0 0) interfacial lattice mismatch is 7.3%. The binding energy of the NiO (1 1 0)/MAPbI(3) (1 0 0) interface is -0.0591/m(2), and the atoms bonding is irregular at the interface. There are some interface states nearby the NiO (1 1 0)/MAPbI(3) (1 0 0) interface. Interface states of the NiO (1 1 0)/MAPbI(3) (1 0 0) interface mainly are attributed to I-5p, O-2p and Ni-3d orbitals on the MAPbI(3) (1 0 0) layer1 and NiO (1 1 0) layer1. (C) 2018 Elsevier B.V. All rights reserved.
资助项目	State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals[18LHPY003]
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000441540400021
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/32496]
专题	省部共建有色金属先进加工与再利用国家重点实验室材料科学与工程学院
通讯作者	Tang, Fuling
作者单位	1.Lanzhou Univ Technol, Sch Mat Sci & Engn, Lanzhou 730050, Gansu, Peoples R China 2.State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China 3.Lanzhou City Univ, Sch Peili Mech Engn, Lanzhou 730070, Gansu, Peoples R China
推荐引用方式 GB/T 7714	Si, Fengjuan,Tang, Fuling,Xue, Hongtao. Electronic properties of NiO (110)/CH3NH3PbI3 (100) interface from the first-principles calculations[J]. CHEMICAL PHYSICS LETTERS,2018,707:133-139.
APA	Si, Fengjuan,Tang, Fuling,&Xue, Hongtao.(2018).Electronic properties of NiO (110)/CH3NH3PbI3 (100) interface from the first-principles calculations.CHEMICAL PHYSICS LETTERS,707,133-139.
MLA	Si, Fengjuan,et al."Electronic properties of NiO (110)/CH3NH3PbI3 (100) interface from the first-principles calculations".CHEMICAL PHYSICS LETTERS 707(2018):133-139.